| Properties | Image |
|---|
| MNX_ID | MNXM1172539 |
 |
| reference | envipathM:...7a1c1b85137e |
| formula | C32H25O16 |
| global charge | -3 |
| mol weight | 665.536 |
| InChIKey | RYBDRXSBPKSAQK-BPXBCNHASA-K |
| InChI | InChI=1S/C32H28O16/c1-9-21-15(3-11(47-9)5-18(34)35)28(42)23-17(33)7-13(26(40)24(23)30(21)44)14(8-20(38)39)27(41)25-31(45)22-10(2)48-12(6-19(36)37)4-16(22)29(43)32(25)46/h7-12,42-46H,3-6H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/p-3/b14-8-/t9-,10-,11+,12+/m1/s1 |
| SMILES | C[C@H]1O[C@H](CC(=O)[O-])CC2=C(O)C(O)=C(C(=O)/C(=C\C(=O)[O-])C3=CC(=O)C4=C(C3=O)C(O)=C3C(=C4O)C[C@@H](CC(=O)[O-])O[C@@H]3C)C(O)=C21 |
MNX internals
| InChI (mnx) | InChI=1/C32H28O16/c1-9-21-15(3-11(47-9)5-18(34)35)28(42)23-17(33)7-13(26(40)24(23)30(21)44)14(8-20(38)39)27(41)25-31(45)22-10(2)48-12(6-19(36)37)4-16(22)29(43)32(25)46/h7-12,42-46H,3-6H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/b14-8-/t9-,10-,11+,12+/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:9]1[C:21]2=[C:15]([CH2:3][C@@H:11]([CH2:5][C:18](=[O:34])[OH:35])[O:47]1)[C:28]([OH:42])=[C:23]1[C:17](=[O:33])[CH:7]=[C:13](/[C:14](=[CH:8]/[C:20](=[O:38])[OH:39])[C:27]([C:25]3=[C:31]([OH:45])[C:22]4=[C:16]([CH2:4][C@@H:12]([CH2:6][C:19](=[O:36])[OH:37])[O:48][C@@H:10]4[CH3:2])[C:29]([OH:43])=[C:32]3[OH:46])=[O:41])[C:26](=[O:40])[C:24]1=[C:30]2[OH:44] |
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